2-acetamido-5-isopropyl-N-(5-((isopropyl-4-(4-methylpiperazine-1-carbamoyl)thiazol-2-yl)carbamoyl)-1-methyl-1H-pyrrole-3-yl)thiazole-4-carboxamide | 1453101-90-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-acetamido-5-isopropyl-N-(5-((isopropyl-4-(4-methylpiperazine-1-carbamoyl)thiazol-2-yl)carbamoyl)-1-methyl-1H-pyrrole-3-yl)thiazole-4-carboxamide
• CAS: 1453101-90-0
• 化学式: C₂₇H₃₆N₈O₄S₂
• 分子量: 600.766
• InChiKey: STJBFXNDYHFITI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.04
• 重原子数：
  41.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  141.56
• 氢给体数：
  3.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  在 1-丙基磷酸酐 、 三乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 48.0h， 生成 2-acetamido-5-isopropyl-N-(5-((isopropyl-4-(4-methylpiperazine-1-carbamoyl)thiazol-2-yl)carbamoyl)-1-methyl-1H-pyrrole-3-yl)thiazole-4-carboxamide
  参考文献：
  名称：

  Oligoamides of 2-amino-5-alkylthiazole 4-carboxylic acids: anti-trypanosomal compounds

  摘要：

  A range of minor groove binders (MGBs) and the intermediates formed in their synthesis was screened against infectious agents including bacteria and parasites. Activity was found against Trypanosoma brucei. Of particular interest is a molecule which does not contain a typical basic flexible tail group found in MGBs, but instead has an unprotected carboxylic acid group at that position (compound 4), which has activity of 63 nM against T. brucei.

  DOI：

  10.1007/s00044-013-0723-0